4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

C19H28ClN3O2S — CID 119545577

IUPAC4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCNCC1CCN(C(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)CC1.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-20-12-14-7-9-21(10-8-14)19(24)15-11-18(23)22(13-15)16-3-5-17(25-2)6-4-16;/h3-6,14-15,20H,7-13H2,1-2H3;1H
InChIKeyINIHNXGWYQTOPQ-UHFFFAOYSA-N
MW397.97 g/mol
LogP2.64
Rot. Bonds5

About 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119545577) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID119545577
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC Name4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCNCC1CCN(C(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)CC1.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-20-12-14-7-9-21(10-8-14)19(24)15-11-18(23)22(13-15)16-3-5-17(25-2)6-4-16;/h3-6,14-15,20H,7-13H2,1-2H3;1H
InChIKeyINIHNXGWYQTOPQ-UHFFFAOYSA-N
XLogP2.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-4-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119544467
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propylphenyl)pyrrolidin-2-one;hydrochloride
CID 119540758
1-(3,5-difluorophenyl)-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 119541329
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
1-(4-methoxyphenyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119398709
(4S)-1-(4-bromo-3-methylphenyl)-4-[(3S)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 124612979
4-[4-(methylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119563164
4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 56503822
4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propylphenyl)pyrrolidin-2-one;hydrochloride
CID 119397198
1-(4-methoxyphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119563790
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 120658628
1-(9H-fluoren-2-yl)-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119540813

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (CID 119545577) is 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is CNCC1CCN(C(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)CC1.Cl.
What is the InChIKey of 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is INIHNXGWYQTOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.ClH/c1-20-12-14-7-9-21(10-8-14)19(24)15-11-18(23)22(13-15)16-3-5-17(25-2)6-4-16;/h3-6,14-15,20H,7-13H2,1-2H3;1H.
What are the key properties of 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 397.97 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119545577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).